2-amino-4-[5-(oxan-2-yl)thiophen-2-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase ID: 656950
• Molecular Formular: C19H18N4OS
• Molecular Mass: 350.43742
• Monoisotopic Mass: 350.12013222
• SMILES: c1(c(c2sc(cc2)C2OCCCC2)cc(nc1N)c1[nH]ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(s1)C1CCCCO1)c1ccc[nH]1
• InChI: InChI=1S/C19H18N4OS/c20-11-13-12(10-15(23-19(13)21)14-4-3-8-22-14)17-6-7-18(25-17)16-5-1-2-9-24-16/h3-4,6-8,10,16,22H,1-2,5,9H2,(H2,21,23)
• InChIKey: FBYMWTZWXMPEOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[5-(oxan-2-yl)thiophen-2-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-[5-(oxan-2-yl)thiophen-2-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1H-pyrrol-2-yl)-4-[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42077
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7527623
• LogD (pH = 7.4): 3.7528832
• Log P: 3.7528849
• Molar Refractivity: 99.2266 cm^3
• Polarizability: 39.853348 Å^3
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.66
• LOG S: -5.15
• Polar Surface Area: 87.72 Å^2
• Rotatable Bonds: 3